N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C28H35F4N7O3 — CID 164608042

IUPACN-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)nn3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H35F4N7O3/c1-16-14-39(15-17(2)37(16)3)24-12-21(29)18(22-4-5-25(36-35-22)38-6-8-42-9-7-38)10-23(24)34-27(41)19-13-33-26(40)11-20(19)28(30,31)32/h4-5,10,12,16-17,19-20H,6-9,11,13-15H2,1-3H3,(H,33,40)(H,34,41)/t16-,17+,19?,20?
InChIKeyHKUXOOHVPBNXCB-FWYSVENZSA-N
MW593.63 g/mol
LogP2.90
Rot. Bonds5

About N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608042) has the molecular formula C28H35F4N7O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID164608042
Molecular FormulaC28H35F4N7O3
Molecular Weight593.63 g/mol
Exact Mass593.27
IUPAC NameN-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)nn3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C28H35F4N7O3/c1-16-14-39(15-17(2)37(16)3)24-12-21(29)18(22-4-5-25(36-35-22)38-6-8-42-9-7-38)10-23(24)34-27(41)19-13-33-26(40)11-20(19)28(30,31)32/h4-5,10,12,16-17,19-20H,6-9,11,13-15H2,1-3H3,(H,33,40)(H,34,41)/t16-,17+,19?,20?
InChIKeyHKUXOOHVPBNXCB-FWYSVENZSA-N
XLogP2.90
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.63
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608042) is N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)nn3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is HKUXOOHVPBNXCB-FWYSVENZSA-N. The full InChI is InChI=1S/C28H35F4N7O3/c1-16-14-39(15-17(2)37(16)3)24-12-21(29)18(22-4-5-25(36-35-22)38-6-8-42-9-7-38)10-23(24)34-27(41)19-13-33-26(40)11-20(19)28(30,31)32/h4-5,10,12,16-17,19-20H,6-9,11,13-15H2,1-3H3,(H,33,40)(H,34,41)/t16-,17+,19?,20?.
What are the key properties of N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?
N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 593.63 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(6-morpholin-4-ylpyridazin-3-yl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).